runpwscf script uses the CASINO architecture scheme in order to know how to run calculations on any given machine. The data files containing the machine definition is in
CASINO/arch/data/xx.arch (the ‘arch file’).
If your CASINO arch file defines a command for running CASINO and PWSCF (such as
SCRIPT_RUN: mpirun -np &NPROC& &BINARY&), then it must include a tag
&BINARY_ARGS& following the
&BINARY& tag. This is because the PWSCF executable takes command line arguments such as ‘
-npool‘ and ‘
< in.pwscf >> out.pwscf‘ etc. which are not required by CASINO. For this reason an arch file which works for CASINO may not necessarily work for PWSCF without this modification. To check this on a batch machine, type ‘
runpwscf --qmc --check-only‘ and examine the resulting ‘
pw.x‘ batch file. If the line containing e.g. the
mpirun command above does not have ‘
-pw2casino‘ following ‘
pw.x‘, then you will need to add
&BINARY_ARGS& to your arch file.
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